This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. An enormous number of proteins have been sequenced and their structure and function have not been correctly characterized. We use homology modeling, docking and molecular-mechanics generalized Born surface area (MM-GBSA) based method to calculate relative binding energy and rank metabolite ligands. These compounds are subsequently tested in the Gerlt's lab at UIUC.